3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 368775
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)OC)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O4/c1-25(18-9-12-28(13-10-18)22(30)20-8-5-11-26-21(20)33-2)23(31)29(24(32)27-25)19-14-16-6-3-4-7-17(16)15-19/h3-8,11,18-19H,9-10,12-15H2,1-2H3,(H,27,32)
• InChIKey: ZOUHDTLJILORCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.079981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3184922
• LogD (pH = 7.4): 2.3184667
• Log P: 2.3185573
• 摩尔折射率: 122.5794 cm^3
• 极化性: 46.73885 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -6.64
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 3